MMsINC Database Search


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MMsINC code: MMs00455440

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S₂

SMILES:

s1c(nnc1SCC)NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C

InChI:

InChI=1/C17H22N4O2S2/c1-5-24-17-21-20-16(25-17)19-15(23)13(10(2)3)18-14(22)12-8-6-7-11(4)9-12/h6-10,13H,5H2,1-4H3,(H,18,22)(H,19,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0855 kcal/mol

Physical Properties
Molecular Weight: 378.521 g/mol	logS: -6.62067	SlogP: 3.35162	Reactive groups: 0

Topological Properties
Globularity: 0.0450946	Sterimol/B1: 2.88632	Sterimol/B2: 4.02076	Sterimol/B3: 4.16122
Sterimol/B4: 7.97978	Sterimol/L: 20.6857

Surface and Volume Properties
Accessible surface: 659.64	Positive charged surface: 365.67	Negative charged surface: 293.97	Volume: 350.5
Hydrophobic surface: 453.529	Hydrophilic surface: 206.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.